data_CJV
# 
_chem_comp.id                                    CJV 
_chem_comp.name                                  "methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H53 F N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        736.939 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CJV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6B41 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CJV O1   O1  O 0 1 N N N N N N 12.410 -21.974 20.392 -10.172 -2.812 0.195  O1   CJV 1   
CJV C8   C1  C 0 1 N N N N N N 11.722 -21.967 21.436 -9.130  -3.425 0.071  C8   CJV 2   
CJV O    O2  O 0 1 N N N N N N 12.352 -21.898 22.672 -9.106  -4.580 -0.620 O    CJV 3   
CJV C9   C2  C 0 1 N N N N N N 11.651 -21.837 23.892 -10.363 -5.034 -1.189 C9   CJV 4   
CJV N    N1  N 0 1 N N N N N N 10.318 -22.003 21.464 -7.996  -2.945 0.620  N    CJV 5   
CJV C7   C3  C 0 1 N N S N N N 9.589  -22.319 20.220 -8.020  -1.685 1.367  C7   CJV 6   
CJV C10  C4  C 0 1 N N N N N N 8.968  -23.712 20.399 -8.398  -1.951 2.838  C10  CJV 7   
CJV C11  C5  C 0 1 N N N N N N 7.606  -23.635 19.718 -7.036  -2.045 3.570  C11  CJV 8   
CJV C12  C6  C 0 1 N N N N N N 7.649  -22.309 18.928 -6.192  -0.958 2.860  C12  CJV 9   
CJV C6   C7  C 0 1 N N R N N N 8.367  -21.377 19.914 -6.617  -1.054 1.380  C6   CJV 10  
CJV C5   C8  C 0 1 N N S N N N 8.603  -19.907 19.350 -6.664  0.342  0.757  C5   CJV 11  
CJV C13  C9  C 0 1 N N N N N N 7.269  -19.326 19.296 -7.699  1.145  1.428  C13  CJV 12  
CJV N1   N2  N 0 1 N N N N N N 6.250  -18.808 19.292 -8.498  1.764  1.946  N1   CJV 13  
CJV C4   C10 C 0 1 Y N N N N N 9.186  -19.950 17.903 -6.991  0.227  -0.710 C4   CJV 14  
CJV C38  C11 C 0 1 Y N N N N N 10.549 -20.264 17.730 -7.411  1.339  -1.414 C38  CJV 15  
CJV C    C12 C 0 1 Y N N N N N 11.073 -20.330 16.439 -7.711  1.233  -2.761 C    CJV 16  
CJV F    F1  F 0 1 N N N N N N 12.362 -20.487 16.348 -8.121  2.320  -3.450 F    CJV 17  
CJV C1   C13 C 0 1 Y N N N N N 10.305 -20.161 15.274 -7.590  0.011  -3.402 C1   CJV 18  
CJV C2   C14 C 0 1 Y N N N N N 8.954  -19.850 15.421 -7.169  -1.100 -2.696 C2   CJV 19  
CJV C3   C15 C 0 1 Y N N N N N 8.396  -19.724 16.702 -6.865  -0.991 -1.352 C3   CJV 20  
CJV C14  C16 C 0 1 N N N N N N 9.193  -18.780 20.338 -5.304  1.022  0.924  C14  CJV 21  
CJV C15  C17 C 0 1 N N N N N N 10.577 -18.183 19.993 -5.388  2.466  0.423  C15  CJV 22  
CJV C16  C18 C 0 1 N N N N N N 10.793 -16.938 20.866 -4.010  3.122  0.537  C16  CJV 23  
CJV C37  C19 C 0 1 N N N N N N 9.165  -19.108 21.830 -4.251  0.268  0.107  C37  CJV 24  
CJV C36  C20 C 0 1 N N N N N N 9.463  -17.870 22.673 -2.905  0.987  0.230  C36  CJV 25  
CJV N2   N3  N 0 1 N N N N N N 10.775 -17.357 22.291 -3.039  2.364  -0.263 N2   CJV 26  
CJV C17  C21 C 0 1 N N N N N N 11.460 -16.400 23.207 -1.736  3.042  -0.289 C17  CJV 27  
CJV C18  C22 C 0 1 N N N N N N 10.779 -15.834 24.456 -0.831  2.366  -1.322 C18  CJV 28  
CJV C19  C23 C 0 1 N N N N N N 11.796 -15.056 25.350 0.521   3.075  -1.519 C19  CJV 29  
CJV C35  C24 C 0 1 N N N N N N 10.050 -14.487 24.257 -0.018  1.187  -0.756 C35  CJV 30  
CJV N3   N4  N 0 1 N N N N N N 10.772 -14.021 25.477 1.116   1.721  -1.542 N3   CJV 31  
CJV C20  C25 C 0 1 Y N N N N N 10.930 -12.724 25.943 2.300   1.681  -0.803 C20  CJV 32  
CJV C21  C26 C 0 1 Y N N N N N 10.245 -11.630 25.399 2.633   0.541  -0.082 C21  CJV 33  
CJV C22  C27 C 0 1 Y N N N N N 10.416 -10.397 25.955 3.805   0.505  0.648  C22  CJV 34  
CJV C34  C28 C 0 1 Y N N N N N 11.802 -12.512 27.072 3.151   2.779  -0.791 C34  CJV 35  
CJV C33  C29 C 0 1 Y N N N N N 11.942 -11.251 27.598 4.321   2.737  -0.059 C33  CJV 36  
CJV C23  C30 C 0 1 Y N N N N N 11.266 -10.153 27.065 4.647   1.602  0.662  C23  CJV 37  
CJV S    S1  S 0 1 N N N N N N 11.483 -8.667  27.694 6.141   1.552  1.595  S    CJV 38  
CJV O4   O3  O 0 1 N N N N N N 12.888 -8.354  27.785 6.410   2.914  1.899  O4   CJV 39  
CJV O3   O4  O 0 1 N N N N N N 10.553 -7.735  27.078 5.879   0.609  2.625  O3   CJV 40  
CJV C24  C31 C 0 1 N N N N N N 10.978 -8.677  29.338 7.377   0.903  0.436  C24  CJV 41  
CJV C25  C32 C 0 1 N N N N N N 10.337 -9.901  30.056 7.303   -0.622 0.242  C25  CJV 42  
CJV N4   N5  N 0 1 N N N N N N 9.722  -8.865  30.942 8.778   -0.599 0.298  N4   CJV 43  
CJV C32  C33 C 0 1 N N N N N N 9.685  -7.936  29.752 8.755   0.655  1.075  C32  CJV 44  
CJV C26  C34 C 0 1 N N N N N N 10.146 -8.531  32.248 9.754   -1.402 -0.172 C26  CJV 45  
CJV O2   O5  O 0 1 N N N N N N 10.574 -9.421  32.989 9.468   -2.400 -0.799 O2   CJV 46  
CJV C27  C35 C 0 1 N N N N N N 10.037 -7.058  32.568 11.199  -1.058 0.081  C27  CJV 47  
CJV C28  C36 C 0 1 N N N N N N 10.015 -6.568  34.032 12.095  -2.123 -0.554 C28  CJV 48  
CJV C29  C37 C 0 1 N N N N N N 9.516  -7.578  35.104 13.562  -1.775 -0.297 C29  CJV 49  
CJV N5   N6  N 0 1 N N N N N N 8.662  -6.844  36.102 14.423  -2.797 -0.907 N5   CJV 50  
CJV C30  C38 C 0 1 N N N N N N 8.719  -7.484  37.452 14.310  -2.775 -2.371 C30  CJV 51  
CJV C31  C39 C 0 1 N N N N N N 7.249  -6.796  35.610 15.820  -2.631 -0.484 C31  CJV 52  
CJV H6   H1  H 0 1 N N N N N N 12.368 -21.789 24.725 -10.205 -5.973 -1.718 H6   CJV 53  
CJV H7   H2  H 0 1 N N N N N N 11.014 -20.940 23.904 -11.090 -5.185 -0.391 H7   CJV 54  
CJV H8   H3  H 0 1 N N N N N N 11.024 -22.734 23.999 -10.739 -4.283 -1.885 H8   CJV 55  
CJV H5   H4  H 0 1 N N N N N N 9.821  -21.818 22.312 -7.164  -3.434 0.520  H5   CJV 56  
CJV H1   H5  H 0 1 N N N N N N 10.273 -22.322 19.358 -8.735  -0.998 0.915  H1   CJV 57  
CJV H9   H6  H 0 1 N N N N N N 8.852  -23.948 21.467 -8.988  -1.125 3.235  H9   CJV 58  
CJV H10  H7  H 0 1 N N N N N N 9.596  -24.478 19.920 -8.948  -2.888 2.928  H10  CJV 59  
CJV H11  H8  H 0 1 N N N N N N 6.798  -23.618 20.464 -7.150  -1.815 4.629  H11  CJV 60  
CJV H12  H9  H 0 1 N N N N N N 7.461  -24.488 19.039 -6.593  -3.032 3.435  H12  CJV 61  
CJV H14  H10 H 0 1 N N N N N N 8.219  -22.418 17.993 -6.425  0.029  3.261  H14  CJV 62  
CJV H13  H11 H 0 1 N N N N N N 6.636  -21.946 18.700 -5.128  -1.172 2.966  H13  CJV 63  
CJV H    H12 H 0 1 N N N N N N 7.759  -21.296 20.827 -5.918  -1.685 0.831  H    CJV 64  
CJV H50  H13 H 0 1 N N N N N N 11.180 -20.451 18.586 -7.505  2.292  -0.913 H50  CJV 65  
CJV H2   H14 H 0 1 N N N N N N 10.748 -20.269 14.295 -7.828  -0.074 -4.452 H2   CJV 66  
CJV H3   H15 H 0 1 N N N N N N 8.336  -19.706 14.547 -7.075  -2.053 -3.195 H3   CJV 67  
CJV H4   H16 H 0 1 N N N N N N 7.355  -19.453 16.799 -6.536  -1.860 -0.801 H4   CJV 68  
CJV H15  H17 H 0 1 N N N N N N 8.494  -17.938 20.225 -5.021  1.016  1.977  H15  CJV 69  
CJV H16  H18 H 0 1 N N N N N N 11.364 -18.923 20.199 -5.709  2.472  -0.618 H16  CJV 70  
CJV H17  H19 H 0 1 N N N N N N 10.607 -17.902 18.930 -6.105  3.020  1.029  H17  CJV 71  
CJV H19  H20 H 0 1 N N N N N N 11.763 -16.479 20.626 -4.063  4.146  0.167  H19  CJV 72  
CJV H18  H21 H 0 1 N N N N N N 9.988  -16.211 20.682 -3.695  3.128  1.580  H18  CJV 73  
CJV H49  H22 H 0 1 N N N N N N 8.168  -19.491 22.095 -4.155  -0.750 0.487  H49  CJV 74  
CJV H48  H23 H 0 1 N N N N N N 9.922  -19.878 22.043 -4.554  0.239  -0.939 H48  CJV 75  
CJV H46  H24 H 0 1 N N N N N N 8.696  -17.103 22.490 -2.596  1.003  1.275  H46  CJV 76  
CJV H47  H25 H 0 1 N N N N N N 9.465  -18.139 23.740 -2.157  0.460  -0.363 H47  CJV 77  
CJV H21  H27 H 0 1 N N N N N N 12.370 -16.909 23.558 -1.876  4.088  -0.559 H21  CJV 78  
CJV H20  H28 H 0 1 N N N N N N 11.740 -15.533 22.591 -1.273  2.979  0.696  H20  CJV 79  
CJV H22  H29 H 0 1 N N N N N N 10.188 -16.576 25.014 -1.346  2.138  -2.254 H22  CJV 80  
CJV H23  H30 H 0 1 N N N N N N 12.062 -15.560 26.291 0.604   3.608  -2.466 H23  CJV 81  
CJV H24  H31 H 0 1 N N N N N N 12.713 -14.736 24.834 0.831   3.676  -0.663 H24  CJV 82  
CJV H44  H32 H 0 1 N N N N N N 10.311 -13.952 23.332 0.134   1.236  0.322  H44  CJV 83  
CJV H45  H33 H 0 1 N N N N N N 8.956  -14.534 24.357 -0.366  0.212  -1.094 H45  CJV 84  
CJV H25  H34 H 0 1 N N N N N N 9.590  -11.761 24.550 1.976   -0.316 -0.092 H25  CJV 85  
CJV H26  H35 H 0 1 N N N N N N 9.877  -9.564  25.529 4.064   -0.381 1.209  H26  CJV 86  
CJV H43  H36 H 0 1 N N N N N N 12.343 -13.342 27.502 2.897   3.665  -1.354 H43  CJV 87  
CJV H42  H37 H 0 1 N N N N N N 12.593 -11.105 28.447 4.983   3.590  -0.049 H42  CJV 88  
CJV H27  H38 H 0 1 N N N N N N 11.819 -8.305  29.941 7.420   1.464  -0.498 H27  CJV 89  
CJV H28  H39 H 0 1 N N N N N N 9.628  -10.485 29.450 6.840   -1.150 1.076  H28  CJV 90  
CJV H29  H40 H 0 1 N N N N N N 11.046 -10.583 30.549 6.905   -0.923 -0.727 H29  CJV 91  
CJV H40  H41 H 0 1 N N N N N N 9.807  -6.868  29.983 9.516   1.374  0.771  H40  CJV 92  
CJV H41  H42 H 0 1 N N N N N N 8.828  -8.069  29.076 8.719   0.503  2.153  H41  CJV 93  
CJV H30  H43 H 0 1 N N N N N N 10.895 -6.568  32.086 11.424  -0.086 -0.357 H30  CJV 94  
CJV H270 H44 H 0 0 N N N N N N 9.104  -6.704  32.104 11.381  -1.024 1.155  H270 CJV 95  
CJV H31  H45 H 0 1 N N N N N N 11.041 -6.278  34.301 11.870  -3.096 -0.116 H31  CJV 96  
CJV H52  H46 H 0 1 N N N N N N 9.361  -5.685  34.077 11.913  -2.158 -1.628 H52  CJV 97  
CJV H33  H47 H 0 1 N N N N N N 8.923  -8.368  34.620 13.787  -0.802 -0.735 H33  CJV 98  
CJV H32  H48 H 0 1 N N N N N N 10.378 -8.029  35.617 13.745  -1.740 0.777  H32  CJV 99  
CJV H34  H50 H 0 1 N N N N N N 8.084  -6.921  38.152 14.612  -1.796 -2.744 H34  CJV 100 
CJV H36  H51 H 0 1 N N N N N N 8.358  -8.521  37.382 14.957  -3.542 -2.797 H36  CJV 101 
CJV H35  H52 H 0 1 N N N N N N 9.757  -7.481  37.815 13.277  -2.971 -2.659 H35  CJV 102 
CJV H37  H53 H 0 1 N N N N N N 6.624  -6.259  36.339 15.884  -2.721 0.601  H37  CJV 103 
CJV H39  H54 H 0 1 N N N N N N 7.215  -6.273  34.643 16.435  -3.400 -0.950 H39  CJV 104 
CJV H38  H55 H 0 1 N N N N N N 6.869  -7.821  35.486 16.177  -1.647 -0.788 H38  CJV 105 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CJV C1  C2   DOUB Y N 1   
CJV C1  C    SING Y N 2   
CJV C2  C3   SING Y N 3   
CJV F   C    SING N N 4   
CJV C   C38  DOUB Y N 5   
CJV C3  C4   DOUB Y N 6   
CJV C38 C4   SING Y N 7   
CJV C4  C5   SING N N 8   
CJV C12 C11  SING N N 9   
CJV C12 C6   SING N N 10  
CJV N1  C13  TRIP N N 11  
CJV C13 C5   SING N N 12  
CJV C5  C6   SING N N 13  
CJV C5  C14  SING N N 14  
CJV C11 C10  SING N N 15  
CJV C6  C7   SING N N 16  
CJV C15 C14  SING N N 17  
CJV C15 C16  SING N N 18  
CJV C7  C10  SING N N 19  
CJV C7  N    SING N N 20  
CJV C14 C37  SING N N 21  
CJV O1  C8   DOUB N N 22  
CJV C16 N2   SING N N 23  
CJV C8  N    SING N N 24  
CJV C8  O    SING N N 25  
CJV C37 C36  SING N N 26  
CJV N2  C36  SING N N 27  
CJV N2  C17  SING N N 28  
CJV O   C9   SING N N 29  
CJV C17 C18  SING N N 30  
CJV C35 C18  SING N N 31  
CJV C35 N3   SING N N 32  
CJV C18 C19  SING N N 33  
CJV C19 N3   SING N N 34  
CJV C21 C20  DOUB Y N 35  
CJV C21 C22  SING Y N 36  
CJV N3  C20  SING N N 37  
CJV C20 C34  SING Y N 38  
CJV C22 C23  DOUB Y N 39  
CJV C23 C33  SING Y N 40  
CJV C23 S    SING N N 41  
CJV C34 C33  DOUB Y N 42  
CJV O3  S    DOUB N N 43  
CJV S   O4   DOUB N N 44  
CJV S   C24  SING N N 45  
CJV C24 C32  SING N N 46  
CJV C24 C25  SING N N 47  
CJV C32 N4   SING N N 48  
CJV C25 N4   SING N N 49  
CJV N4  C26  SING N N 50  
CJV C26 C27  SING N N 51  
CJV C26 O2   DOUB N N 52  
CJV C27 C28  SING N N 53  
CJV C28 C29  SING N N 54  
CJV C29 N5   SING N N 55  
CJV C31 N5   SING N N 56  
CJV N5  C30  SING N N 57  
CJV C9  H6   SING N N 58  
CJV C9  H7   SING N N 59  
CJV C9  H8   SING N N 60  
CJV N   H5   SING N N 61  
CJV C7  H1   SING N N 62  
CJV C10 H9   SING N N 63  
CJV C10 H10  SING N N 64  
CJV C11 H11  SING N N 65  
CJV C11 H12  SING N N 66  
CJV C12 H14  SING N N 67  
CJV C12 H13  SING N N 68  
CJV C6  H    SING N N 69  
CJV C38 H50  SING N N 70  
CJV C1  H2   SING N N 71  
CJV C2  H3   SING N N 72  
CJV C3  H4   SING N N 73  
CJV C14 H15  SING N N 74  
CJV C15 H16  SING N N 75  
CJV C15 H17  SING N N 76  
CJV C16 H19  SING N N 77  
CJV C16 H18  SING N N 78  
CJV C37 H49  SING N N 79  
CJV C37 H48  SING N N 80  
CJV C36 H46  SING N N 81  
CJV C36 H47  SING N N 82  
CJV C17 H21  SING N N 83  
CJV C17 H20  SING N N 84  
CJV C18 H22  SING N N 85  
CJV C19 H23  SING N N 86  
CJV C19 H24  SING N N 87  
CJV C35 H44  SING N N 88  
CJV C35 H45  SING N N 89  
CJV C21 H25  SING N N 90  
CJV C22 H26  SING N N 91  
CJV C34 H43  SING N N 92  
CJV C33 H42  SING N N 93  
CJV C24 H27  SING N N 94  
CJV C25 H28  SING N N 95  
CJV C25 H29  SING N N 96  
CJV C32 H40  SING N N 97  
CJV C32 H41  SING N N 98  
CJV C27 H30  SING N N 99  
CJV C27 H270 SING N N 100 
CJV C28 H31  SING N N 101 
CJV C28 H52  SING N N 102 
CJV C29 H33  SING N N 103 
CJV C29 H32  SING N N 104 
CJV C30 H34  SING N N 105 
CJV C30 H36  SING N N 106 
CJV C30 H35  SING N N 107 
CJV C31 H37  SING N N 108 
CJV C31 H39  SING N N 109 
CJV C31 H38  SING N N 110 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CJV SMILES           ACDLabs              12.01 "O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC"                                                                                                                                                                                      
CJV InChI            InChI                1.03  "InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1" 
CJV InChIKey         InChI                1.03  MXWGXHMLNFPJRF-YFTHYISFSA-N                                                                                                                                                                                                                                                          
CJV SMILES_CANONICAL CACTVS               3.385 "COC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6"                                                                                                                                                                       
CJV SMILES           CACTVS               3.385 "COC(=O)N[CH]1CCC[CH]1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6"                                                                                                                                                                            
CJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5cccc(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC"                                                                                                                                                                         
CJV SMILES           "OpenEye OEToolkits" 2.0.6 "CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5)F)C6CCCC6NC(=O)OC"                                                                                                                                                                                      
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loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CJV "SYSTEMATIC NAME" ACDLabs              12.01 "methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate"               
CJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(1~{S},2~{R})-2-[(~{S})-cyano-[1-[[1-[4-[1-[4-(dimethylamino)butanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CJV "Create component" 2017-09-26 RCSB 
CJV "Initial release"  2018-01-24 RCSB 
CJV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CJV 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C28 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
